[
  {
    "molid": "mol2623",
    "smiles": "NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1",
        "std_free_energy": -3.3985595703125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCC[NH2+]C1",
        "std_free_energy": -9.170700073242188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]